0 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.3 CC(C)[C@H](N)CO V2118 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.3 CC(C)[C@H](N)CO V2118 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.3 CCC(C)C(=N)N M13845 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.3 CCC(N)C(=O)O A2780 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.3 NCC(N)C(=O)O D14331 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.3 NCC(N)C(=O)O D14332 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,0,0,0,0,0|2,1,0]=3 12 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.1 CCC[C@H](C)O P4807 [1,0,0,0,0,0|0,0,2]=3 20 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 COCC(=N)N M13846 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 COC[C@@H](C)O M5850 [1,0,0,0,0,0|1,0,2]=4 23 B5R0.1 COC[C@H](C)O M5856 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.1 CSCC(=N)N M13847 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 N#CCC(N)=O C0404 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.3 C=C[C@H](N)CO A18275 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.5 CC(=O)C(C)O A1243 [1,0,0,0,0,0|0,1,0]=2 29 B5R0.5 CC(Br)C(=O)O B18872 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.5 CC(C)C(=N)N M12995 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.5 CC(C)C(N)=O I11048 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.5 CC(Cl)C(=O)Cl C18873 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.5 CC(O)C(=N)N H13779 [1,0,0,0,0,0|2,1,0]=4 34 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,0,0,0,0,0|2,1,0]=4 37 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.5 C[C@H](N)C(N)=O A6327 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.5 O=C([O-])C(Cl)Cl S19114 [1,0,0,0,0,0|3,0,0]=4 40 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.5 CCCC(N)C(=O)O N4933 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.5 NCCC(N)C(=O)O D14772 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.5 NCCC(O)C(=O)O H6206 [0,1,0,0,0,0|1,1,0]=3 47 B7R0.5 NCCC(O)C(=O)O H6206 [0,1,0,0,0,0|1,1,0]=3 48 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,1,0,0,0,0|1,1,0]=3 49 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,1,0,0,0,0|1,1,0]=3 55 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,0|1,1,0]=3 60 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,0|2,0,0]=3 63 B7R1.4 C=C1CCOC1=O M11697 [0,0,0,1,0,0|2,0,1]=4 64 B7R1.4 CC1OCCC1=O M5424 [0,0,0,1,0,0|2,0,0]=3 65 B7R1.4 CC1OCCC1S T12619 [0,0,0,1,0,0|0,0,2]=3 66 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,0,0,1,0,0|1,0,2]=4 67 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,0,0,1,0,0|1,0,2]=4 68 B7R1.4 N[C@@H]1CONC1=O C5656 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,0,0,1,0,0|1,0,2]=4 70 B7R1.4 O=C1OCCC1Br B11067 [0,0,0,1,0,0|2,0,0]=3 71 B7R1.18 N=C(N)C1CCC1 C13015 [0,0,0,1,0,0|3,0,0]=4 72 B7R1.18 O=C(O)C1CCN1 A19377 [0,0,0,1,0,0|2,0,0]=3 73 B7R1.18 O=C(O)C1CNC1 A18761 [0,0,0,1,0,0|3,0,0]=4 74 B7R1.18 O=C(O)C1CNC1 A3585 [0,0,0,1,0,0|3,0,0]=4 75 B7R1.18 O=C(O)C1CNC1 A3585 [0,0,0,1,0,0|3,0,0]=4 76 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,0,0,1,0,0|2,0,0]=3 77 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,0,0,1,0,0|2,0,0]=3 78 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,0,0,1,0,0|2,0,0]=3 79 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,0,0,1,0,0|2,0,0]=3 80 B7R1.19 NC(=O)C1(N)CC1 A19227 [0,0,0,1,0,0|2,0,0]=3 81 B7R1.19 NC1(C(=O)O)CC1 A12552 [0,0,0,1,0,0|2,0,0]=3 82 B7R0.2 CCC(N)CC(=O)O A14449 [0,0,0,0,0,1|2,0,0]=3 83 B7R0.2 CCC(N)CC(=O)O A18198 [0,0,0,0,0,1|2,0,0]=3 84 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,0,0,0,0,1|2,0,0]=3 85 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,0,0,0,0,1|2,0,0]=3 86 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,0,0,0,0,1|2,1,0]=4 87 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,0,0,0,0,1|3,0,0]=4 88 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,0,0,0,0,1|3,0,0]=4 89 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,0,0,0,0,1|3,0,0]=4 90 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|1,1,0]=4 91 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|2,0,0]=4 92 B4R0.1 CC[C@@H](C)O B4806 [2,0,0,0,0,0|0,1,0]=3 93 B4R0.1 CC[C@H](C)O B4805 [2,0,0,0,0,0|0,1,0]=3 94 B4R0.1 C[C@@H](Cl)CO C4812 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.1 C[C@@H](N)CN D1041 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.1 C[C@@H](N)CN D7317 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.1 C[C@@H](N)CO A1425 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.1 C[C@@H](O)CCl C4810 [2,0,0,0,0,0|1,1,0]=4 99 B4R0.1 C[C@@H](O)CCl C4810 [2,0,0,0,0,0|1,1,0]=4 100 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|1,1,0]=4 101 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|1,1,0]=4 102 B4R0.1 C[C@@H](O)CO P2644 [2,0,0,0,0,0|1,1,0]=4 103 B4R0.1 C[C@@H](O)CO P2644 [2,0,0,0,0,0|1,1,0]=4 104 B4R0.1 C[C@H](Cl)CO C4811 [2,0,0,0,0,0|2,0,0]=4 105 B4R0.1 C[C@H](N)CO A5008 [2,0,0,0,0,0|2,0,0]=4 106 B4R0.1 C[C@H](N)CO A5008 [2,0,0,0,0,0|2,0,0]=4 107 B4R0.1 C[C@H](O)CCl C4809 [2,0,0,0,0,0|1,1,0]=4 108 B4R0.1 C[C@H](O)CCl C4809 [2,0,0,0,0,0|1,1,0]=4 109 B4R0.1 C[C@H](O)CN A5854 [2,0,0,0,0,0|1,1,0]=4 110 B4R0.1 C[C@H](O)CO P6701 [2,0,0,0,0,0|1,1,0]=4 111 B6R0.1 C=CC(=O)CCC H17062 [1,1,0,0,0,0|0,0,1]=3 112 B6R0.1 CCCC(N)CO A18883 [1,1,0,0,0,0|1,0,1]=4 113 B6R0.1 CCC\C(N)=N/O H14022 [1,1,0,0,0,0|1,0,1]=4 114 B6R0.1 CCOC(=O)CN A14488 [1,1,0,0,0,0|1,0,0]=3 115 B6R0.1 CCO\C(C)=N/O H17707 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|1,0,0]=3 117 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [1,1,0,0,0,0|1,0,1]=4 118 B6R0.2 C(C(=O)O)N(C)C D18801 [1,1,0,0,0,0|2,0,0]=4 119 B6R0.2 CC(C)CC(=N)N M13844 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.4 CN(C)CCCN D2364 [1,1,0,0,0,0|2,0,0]=4 121 B6R0.4 COCCC(=N)N M13848 [1,1,0,0,0,0|2,0,0]=4 122 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|1,0,0]=3 123 B6R0.4 O=C(Cl)CCCCl C18875 [1,1,0,0,0,0|1,0,0]=3 124 B6R0.4 O=C([O-])CNCO S17161 [1,1,0,0,0,0|2,0,0]=4 125 B6R0.7 CC(=O)C(F)(F)F T19014 [1,1,0,0,0,0|2,0,0]=4 126 B6R0.7 CC(C)(C)C(=O)Cl P18804 [1,1,0,0,0,0|2,0,0]=4 127 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,1,0,0,0,1|2,0,0]=4 128 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,1,0,0,0,1|2,0,0]=4 129 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,1,0,0,0,1|2,0,0]=4 130 B8R0.5 CCCC(N)CC(=O)O A14453 [0,1,0,0,0,1|2,0,0]=4 131 B8R0.3 CCOC(=O)C(C)CN A14614 [0,2,0,0,0,0|2,0,0]=4 132 B8R0.3 CCOC(=O)[C@@H](N)CS C8432 [0,2,0,0,0,0|2,0,0]=4 133 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|1,0,0]=3 135 B8R0.3 COC(=O)C(N)CCBr M13176 [0,2,0,0,0,0|1,0,0]=3 136 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [0,2,0,0,0,0|1,0,0]=3 137 B8R0.8 CCCCC(C)C(=O)Cl M12954 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [0,2,0,0,0,0|2,0,0]=4 140 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,2,0,0,0,0|2,0,0]=4 141 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,2,0,0,0,0|2,0,0]=4 142 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [0,2,0,0,0,0|2,0,0]=4 143 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [0,2,0,0,0,0|2,0,0]=4 144 B8R0.12 CCC[C@@](C)(N)C(=O)O A15416 [0,2,0,0,0,0|2,0,0]=4 145 B8R0.20 CCN(CC)C(=O)CCl C0410 [0,2,0,0,0,0|2,0,0]=4 146 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,2,0,0,0,0|2,0,0]=4 147 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,2,0,0,0,0|2,0,0]=4 148 B8R0.27 CC(F)(F)C(N)C(=O)O A14131 [0,2,0,0,0,0|2,0,0]=4 149 B6R1.2 C[C@@H]1CCCN1 M7218 [1,0,0,1,0,0|1,0,1]=4 150 B6R1.2 C[C@H]1CCCN1 M3036 [1,0,0,1,0,0|1,0,1]=4 151 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|0,0,2]=4 152 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|1,0,0]=3 153 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 154 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|2,0,0]=4 155 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|0,0,0]=2 156 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|1,0,0]=3 157 B6R1.4 CN1CCC1N A18235 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.1 CCC1=NC(C)=CS1 E0630 [0,0,0,1,0,1|1,0,1]=4 159 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,0,0,1,0,1|2,0,0]=4 160 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,1|2,0,0]=4 161 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,0,0,1,0,1|2,0,0]=4 162 B8R1.4 NC1=CC(=O)CCC1 A11848 [0,0,0,1,0,1|1,0,1]=4 163 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [0,0,0,1,0,1|1,0,1]=4 164 B8R1.5 CC1CNCCC1=O M11274 [0,1,0,1,0,0|1,0,0]=3 165 B8R1.5 CC1CNCCC1=O M19160 [0,1,0,1,0,0|1,0,0]=3 166 B8R1.5 CC1NCCNC1=O M17109 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.5 N[C@H]1CCCNC1=O A18130 [0,1,0,1,0,0|1,0,0]=3 168 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.7 O=C(O)C1CCCN1 P6294 [0,1,0,1,0,0|2,0,0]=4 170 B8R1.7 O=C(O)C1CCNC1 P12835 [0,1,0,1,0,0|2,0,0]=4 171 B8R1.7 O=C(O)C1CCOC1 T15197 [0,1,0,1,0,0|1,1,0]=4 172 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [0,1,0,1,0,0|1,1,0]=4 173 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [0,1,0,1,0,0|2,0,0]=4 174 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,1,0,1,0,0|2,0,0]=4 175 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,1,0,1,0,0|2,0,0]=4 176 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,1,0,1,0,0|1,1,0]=4 177 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,1,0,1,0,0|1,1,0]=4 178 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|2,0,0]=4 179 B8R1.78 NC1(C(=O)O)CCC1 A12906 [0,1,0,1,0,0|2,0,0]=4 180 B8R1.78 O=C(O)C1(O)CCC1 H17067 [0,1,0,1,0,0|1,1,0]=4 181 B8R1.11 C=CN1CCCC1=O P0980 [0,1,0,1,0,0|2,0,0]=4 182 B8R1.11 N#CC1CCCC1=O C17014 [0,1,0,1,0,0|1,0,0]=3 183 B8R1.38 COC(=O)C1CCN1 M19139 [0,1,0,1,0,0|1,0,0]=3 184 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,1,0,1,0,0|2,0,0]=4